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IN-SILICO AND TOXICOLOGY ASSESSMENT ON ANTIBACTERIAL PROPERTIES OF HORNED MELON (Cucumis metuliferus) ON SALMONELLOSIS

Oshibanjo Olusegun Debola, Kaye J., Ugwe K., Alkali Abubakar Adamu

Oshibanjo Olusegun Debola — University of Jos (Unijos) (oshibanjoo@unijos.edu.ng)

Kaye J. — University of Jos (Unijos)

Ugwe K. — University of Jos (Unijos)

Alkali Abubakar Adamu — University of Jos (Unijos)

Abstract

This study investigates the antimicrobial potential of bioactive compounds from Cucumis metuliferus against antibiotic-resistant Salmonella, particularly in poultry, where resistance rates are alarmingly high. The Crystal structure of Penicillin-Binding Protein 1a (2OQO) was employed molecular docking using the Glide ligand docking in Schrödinger Suite 2023. The absorption, distribution, metabolism, excretion and toxicity (ADMET) properties were determined using in silico integrative model predictions at the SwissADME and ProTox-II online servers. Toxicity assessments were conducted using the Protox-II web servers. Natural ligands show superior docking scores, with isovanillic acid (-5.189) and gallic acid (-5.171) outperforming ciprofloxacin (-4.955). Toxicity classifications varied significantly, ranging from Class 3 for quercetin (LD50 = 159 mg/kg) to Class 6 for amoxicillin and catechin (LD50 ≥ 10,000 mg/kg). Molecular interaction analysis revealed that ligands primarily formed hydrogen bonds, salt bridges, and pi-cation interactions with key residues LYS 124, GLU 140, and ARG 132. ADME analysis reveal that enrofloxacin demonstrated high gastrointestinal absorption and blood-brain barrier permeability, whereas natural compounds showed limited BBB permeability despite high solubility. Bioavailability scores ranged from 0.11 (tetracycline) to 0.85 (flavonoids). Toxicological evaluation revealed hepatotoxicity, neurotoxicity, and mutagenicity in antibiotics like ciprofloxacin and tetracycline, while natural compounds showed varying degrees of hepatotoxic and cytotoxic effects. In conclusion, natural ligands, despite certain limitations, offer promising therapeutic alternatives due to favorable docking interactions and generally lower toxicity profiles compared to conventional antibiotics.

Keywords

In-silicotoxicologyantibacterial propertiescucumis metuliferus and salmonellosis

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Publication Info

Published in: Vol. 1, No. 1 (2026)

Pages: 237 - 273

DOI: 10.xxxxx/jjaases.2026.964c7d7c

License: CC-BY-4.0

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Open Access (CC-BY 4.0)

This article is distributed under the terms of the Creative Commons Attribution License.

Submitted: 7/19/2026

Accepted: 7/19/2026

Published: 9/19/2026

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No specific funding was declared for this work.

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The authors declared no potential conflicts of interest.